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MMsINC code: MMs01526897

Type: Ionized
Formula: C₂₁H₁₅ClNO₂-

SMILES:

Clc1ccc(cc1)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C21H16ClNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2581 kcal/mol

Physical Properties
Molecular Weight: 348.809 g/mol	logS: -5.92836	SlogP: 4.12857	Reactive groups: 0

Topological Properties
Globularity: 0.0602605	Sterimol/B1: 3.55427	Sterimol/B2: 3.6213	Sterimol/B3: 3.67956
Sterimol/B4: 7.04039	Sterimol/L: 17.4211

Surface and Volume Properties
Accessible surface: 574.823	Positive charged surface: 279.109	Negative charged surface: 290.996	Volume: 323.625
Hydrophobic surface: 484.819	Hydrophilic surface: 90.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01526896
ENAMINE-ZINC03885014